(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine

C44H30N4O2 — CID 153355172

IUPAC(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine
SMILESN/C(=C\C=C(/N)c1nc(-c2cccc3oc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)nc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C44H30N4O2/c45-35(29-17-8-3-9-18-29)23-24-36(46)41-43-40(31-19-10-11-21-37(31)49-43)47-44(48-41)32-20-12-22-38-39(32)34-26-30(27-13-4-1-5-14-27)25-33(42(34)50-38)28-15-6-2-7-16-28/h1-26H,45-46H2/b35-23-,36-24-
InChIKeyIGOFCMZFURKQSP-RXCNPGAZSA-N
MW646.75 g/mol
LogP10.58
Rot. Bonds6

About (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine (PubChem CID 153355172) has the molecular formula C44H30N4O2 and a molecular weight of 646.75 g/mol. Its IUPAC name is (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine
PubChem CID153355172
Molecular FormulaC44H30N4O2
Molecular Weight646.75 g/mol
Exact Mass646.24
IUPAC Name(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine
SMILESN/C(=C\C=C(/N)c1nc(-c2cccc3oc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)nc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C44H30N4O2/c45-35(29-17-8-3-9-18-29)23-24-36(46)41-43-40(31-19-10-11-21-37(31)49-43)47-44(48-41)32-20-12-22-38-39(32)34-26-30(27-13-4-1-5-14-27)25-33(42(34)50-38)28-15-6-2-7-16-28/h1-26H,45-46H2/b35-23-,36-24-
InChIKeyIGOFCMZFURKQSP-RXCNPGAZSA-N
XLogP10.58
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine with MolForge

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Related Compounds

(1Z,3Z)-1-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
CID 142453060
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153355176
2-dibenzofuran-1-yl-4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166565423
2-[6,8-bis(3-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496708
4-phenyl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818388
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153309581
2-dibenzofuran-1-yl-4-phenyl-6-(4-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171416687
2-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818195
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)dibenzofuran-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170378755
2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137496724
2-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978730

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine (CID 153355172) is (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine is N/C(=C\C=C(/N)c1nc(-c2cccc3oc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)nc2c1oc1ccccc12)c1ccccc1.
What is the InChIKey of (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine?
The InChIKey is IGOFCMZFURKQSP-RXCNPGAZSA-N. The full InChI is InChI=1S/C44H30N4O2/c45-35(29-17-8-3-9-18-29)23-24-36(46)41-43-40(31-19-10-11-21-37(31)49-43)47-44(48-41)32-20-12-22-38-39(32)34-26-30(27-13-4-1-5-14-27)25-33(42(34)50-38)28-15-6-2-7-16-28/h1-26H,45-46H2/b35-23-,36-24-.
What are the key properties of (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine?
(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine has a molecular weight of 646.75 g/mol, XLogP of 10.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 153355172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).